Philip B. Allen

Energy versus free-energy conservation in first-principles molecular dynamics

In applying first-principles molecular dynamics to metals, a fictitious temperature is usefully assigned to the electronic (Fermi-Dirac) occupation functions. This avoids instab...

Transport properties, thermodynamic properties, and electronic structure of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">SrRuO</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>

SrRuO$_3$ is a metallic ferromagnet. Its electrical resistivity is reported for temperatures up to 1000K; its Hall coefficient for temperatures up to 300K; its specific heat for...

Band-theory analysis of anisotropic transport in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">La</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>Cu<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">O</mml:mi></mml:mrow><mml:mrow><mml:mn>4</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>-based superconductors

The anisotropic resistivity ${\ensuremath{\rho}}_{\ensuremath{\alpha}\ensuremath{\alpha}}$ and Hall coefficient ${R}_{\ensuremath{\alpha}\ensuremath{\beta}\ensuremath{\gamma}}$ ...

Smooth Fourier interpolation of periodic functions

The Shankland-Koelling-Wood Fourier interpolation scheme is altered by a more physical choice of roughness function. Examples are presented demonstrating the improvement in the ...

Anisotropic normal-state transport properties predicted and analyzed for high-<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi>T</mml:mi></mml:mrow><mml:mrow><mml:mi>c</mml:mi></mml:mrow></mml:msub></mml:mrow></mml:math>oxide superconductors

Electronic energy bands calculated from local-density-functional (LDF) theory are used to predict anisotropic transport properties of the oxide superconductors ${\mathrm{La}}_{2...

Electron localisation in a random potential: a random walk analogue

A criterion related to the uncertainty principle is used to determine whether a random walk on a random lattice is localised or extended. Algebraic and exponential localisation ...

Boltzmann Theory and Resistivity of Metals

Hall coefficient of cubic metals

A systematic study of the low-field Hall coefficient ${\mathit{R}}_{\mathit{H}}$ of 23 cubic metals is done using tabulated Slater-Koster parameters for the band structure and a...

Bloch-Boltzmann analysis of electrical transport in intermetallic compounds:<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">ReO</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>,<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">BaPbO</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>,<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">CoSi</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>, and<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Pd</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>Si

The shape and magnitude of the electrical resistivity \ensuremath{\rho}(T) is analyzed for four intermetallic compounds, and electron-phonon coupling constants \ensuremath{\lamb...